8XW6

Crystal structure of Streptococcus pneumoniae pyruvate kinase in complex with oxalate and fructose 1,6-bisphosphate and ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.900
Spacegroup name	P 43 2 2
Unit cell lengths	81.580, 81.580, 402.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.960 - 1.990
R-factor	0.18001
Rwork	0.178
R-free	0.21109
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.714
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.960	46.960	2.120
High resolution limit [Å]	1.990	5.940	1.990
Rmerge	0.078	0.036	1.057
Rmeas	0.084	0.038	1.128
Number of reflections	93443	3955	14663
<I/σ(I)>	13.59
Completeness [%]	99.3
Redundancy	8.1
CC(1/2)	0.999	0.999	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	10mM HEPES pH7.5, 75mM NaCl, 75mM KCl, 100mM Na Acetate, 16% PEG3350, 10mM Oxalate, 10mM FBP, 5mM ATP